We briefly review the different ab initio methods that have been introduced for the calculation of excited-state polarizabilities of molecules in solution. Emphasis is put on the conceptual differences between the methods, emphasizing the strengths and weaknesses of the different approaches. A general discussion of the use of dielectric continuum methods in the modeling of linear and non-linear electric properties of ground- and excited state polarizabilities is given. Particular attention is given to the notion of equilibrium and non-equilibrium solvation models. We discuss the results of the few theoretical calculations that have been presented in the literature at the time of this review, and also give a few new results.
The calculation of excited-state polarizabilities of solvated molecules / Ruud, K.; Mennucci, B.; Cammi, Roberto; Frediani, L.. - In: JOURNAL OF COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING. - ISSN 1472-7978. - 4:(2004), pp. 375-385.
The calculation of excited-state polarizabilities of solvated molecules
CAMMI, Roberto;
2004-01-01
Abstract
We briefly review the different ab initio methods that have been introduced for the calculation of excited-state polarizabilities of molecules in solution. Emphasis is put on the conceptual differences between the methods, emphasizing the strengths and weaknesses of the different approaches. A general discussion of the use of dielectric continuum methods in the modeling of linear and non-linear electric properties of ground- and excited state polarizabilities is given. Particular attention is given to the notion of equilibrium and non-equilibrium solvation models. We discuss the results of the few theoretical calculations that have been presented in the literature at the time of this review, and also give a few new results.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.